MMsINC Database Search


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MMsINC code: MMs02611996

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCC2)C)CC1)c1cccnc1

InChI:

InChI=1/C18H21N5O/c1-13-20-16-6-10-23(18(24)14-5-4-7-19-11-14)12-15(16)17(21-13)22-8-2-3-9-22/h4-5,7,11H,2-3,6,8-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.439 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -1.95777	SlogP: 2.24509	Reactive groups: 0

Topological Properties
Globularity: 0.150253	Sterimol/B1: 2.56966	Sterimol/B2: 3.68135	Sterimol/B3: 5.19072
Sterimol/B4: 7.6851	Sterimol/L: 13.3034

Surface and Volume Properties
Accessible surface: 561.344	Positive charged surface: 421.209	Negative charged surface: 140.135	Volume: 314.75
Hydrophobic surface: 481.069	Hydrophilic surface: 80.275

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