MMsINC Database Search


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MMsINC code: MMs01145352

Type: Ionized
Formula: C₂₃H₃₂N₅O+

SMILES:

O=C(N1Cc2c(nc(nc2N2CC[NH+](CC2)CC)C)CC1)c1ccc(cc1)CC

InChI:

InChI=1/C23H31N5O/c1-4-18-6-8-19(9-7-18)23(29)28-11-10-21-20(16-28)22(25-17(3)24-21)27-14-12-26(5-2)13-15-27/h6-9H,4-5,10-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0963 kcal/mol

Physical Properties
Molecular Weight: 394.543 g/mol	logS: -4.00222	SlogP: 1.53706	Reactive groups: 0

Topological Properties
Globularity: 0.123278	Sterimol/B1: 3.31471	Sterimol/B2: 4.33284	Sterimol/B3: 5.91566
Sterimol/B4: 6.19832	Sterimol/L: 15.7344

Surface and Volume Properties
Accessible surface: 642.101	Positive charged surface: 485.507	Negative charged surface: 156.594	Volume: 410.25
Hydrophobic surface: 524.863	Hydrophilic surface: 117.238

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01145351
COMGENEX-ZINC04527329