MMsINC Database Search


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MMsINC code: MMs00841917

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NC(CC)C)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C

InChI:

InChI=1/C20H23N3O/c1-5-15(4)22-20(24)16-6-7-19-18(11-16)21-12-23(19)17-9-13(2)8-14(3)10-17/h6-12,15H,5H2,1-4H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4563 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.47261	SlogP: 4.17064	Reactive groups: 0

Topological Properties
Globularity: 0.0544124	Sterimol/B1: 2.72833	Sterimol/B2: 3.10373	Sterimol/B3: 4.73094
Sterimol/B4: 6.83074	Sterimol/L: 17.4081

Surface and Volume Properties
Accessible surface: 615.788	Positive charged surface: 388.735	Negative charged surface: 227.053	Volume: 331
Hydrophobic surface: 514.417	Hydrophilic surface: 101.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.