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NCID-ZINC01728955

MMsINC code: MMs02352184

Type: Ionized
Formula: C₂₃H₃₀ClN₄O+

SMILES:

Clc1cc2nccc(NCCCNc3ccc(O)cc3C[NH+](CC)CC)c2cc1

InChI:

InChI=1/C23H29ClN4O/c1-3-28(4-2)16-17-14-19(29)7-9-21(17)25-11-5-12-26-22-10-13-27-23-15-18(24)6-8-20(22)23/h6-10,13-15,25,29H,3-5,11-12,16H2,1-2H3,(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8942 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.973 g/mol	logS: -4.43627	SlogP: 4.199	Reactive groups: 0

Topological Properties
Globularity: 0.0413495	Sterimol/B1: 2.57579	Sterimol/B2: 3.59475	Sterimol/B3: 4.48242
Sterimol/B4: 8.33397	Sterimol/L: 19.755

Surface and Volume Properties
Accessible surface: 725.085	Positive charged surface: 464.675	Negative charged surface: 255.277	Volume: 419.75
Hydrophobic surface: 579.92	Hydrophilic surface: 145.165

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02352183
NCID-ZINC01728955