MMsINC Database Search


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MMsINC code: MMs01151359

Type: Ionized
Formula: C₂₂H₃₀N₅O₂+

SMILES:

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

InChI:

InChI=1/C22H29N5O2/c1-4-25-11-13-26(14-12-25)21-19-15-27(10-9-20(19)23-16(2)24-21)22(28)17-5-7-18(29-3)8-6-17/h5-8H,4,9-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8257 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -3.06346	SlogP: 0.98329	Reactive groups: 0

Topological Properties
Globularity: 0.103168	Sterimol/B1: 2.40843	Sterimol/B2: 3.36291	Sterimol/B3: 4.32058
Sterimol/B4: 9.3933	Sterimol/L: 16.498

Surface and Volume Properties
Accessible surface: 643.867	Positive charged surface: 505.105	Negative charged surface: 138.762	Volume: 400.125
Hydrophobic surface: 526.376	Hydrophilic surface: 117.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01151358
COMGENEX-ZINC04605599