MMsINC Database Search


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MMsINC code: MMs00414946

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=C(NNC(=O)Cc1ccccc1)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H25N5O2/c1-14-12-15(2)22-20(21-14)25-10-8-17(9-11-25)19(27)24-23-18(26)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8459 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.03896	SlogP: 1.69991	Reactive groups: 0

Topological Properties
Globularity: 0.0326209	Sterimol/B1: 2.82	Sterimol/B2: 3.11216	Sterimol/B3: 4.56029
Sterimol/B4: 6.80687	Sterimol/L: 20.8373

Surface and Volume Properties
Accessible surface: 681.316	Positive charged surface: 470.16	Negative charged surface: 211.156	Volume: 360.5
Hydrophobic surface: 562.187	Hydrophilic surface: 119.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.