MMsINC Database Search


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MMsINC code: MMs01168780

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(Nc1ccc(cc1)C)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C22H29N5O/c1-15-4-6-18(7-5-15)25-22(28)27-13-10-20-19(14-27)21(24-17(3)23-20)26-11-8-16(2)9-12-26/h4-7,16H,8-14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4076 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -4.304	SlogP: 4.18631	Reactive groups: 0

Topological Properties
Globularity: 0.0662419	Sterimol/B1: 2.69538	Sterimol/B2: 3.98215	Sterimol/B3: 4.93952
Sterimol/B4: 8.39179	Sterimol/L: 17.3248

Surface and Volume Properties
Accessible surface: 685.386	Positive charged surface: 499.994	Negative charged surface: 185.392	Volume: 380.5
Hydrophobic surface: 597.11	Hydrophilic surface: 88.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.