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CHEMDIV-ZINC06737894

MMsINC code: MMs01006164

Type: Ionized
Formula: C₂₄H₂₉N₄O₃+

SMILES:

o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCCC)cc2N1CC[NH+](CC1)CCO

InChI:

InChI=1/C24H28N4O3/c1-2-3-8-25-18-15-19(28-11-9-27(10-12-28)13-14-29)22-21-20(18)23(30)16-6-4-5-7-17(16)24(21)31-26-22/h4-7,15,25,29H,2-3,8-14H2,1H3/p+1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.995 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -5.28827	SlogP: 1.9484	Reactive groups: 0

Topological Properties
Globularity: 0.0388997	Sterimol/B1: 2.56506	Sterimol/B2: 3.29864	Sterimol/B3: 3.97757
Sterimol/B4: 14.1416	Sterimol/L: 16.9686

Surface and Volume Properties
Accessible surface: 723.437	Positive charged surface: 544.873	Negative charged surface: 173.283	Volume: 413.75
Hydrophobic surface: 564.086	Hydrophilic surface: 159.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01006163
CHEMDIV-ZINC06737894