MMsINC Database Search


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MMsINC code: MMs02612129

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O=C(N1CCC(N(C(=O)CC)c2cc3CCN(c3cc2)C(=O)C)CC1)C

InChI:

InChI=1/C20H27N3O3/c1-4-20(26)23(17-8-10-21(11-9-17)14(2)24)18-5-6-19-16(13-18)7-12-22(19)15(3)25/h5-6,13,17H,4,7-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.544 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -2.60376	SlogP: 2.34947	Reactive groups: 0

Topological Properties
Globularity: 0.0727123	Sterimol/B1: 1.969	Sterimol/B2: 3.28075	Sterimol/B3: 4.13706
Sterimol/B4: 11.3406	Sterimol/L: 14.0308

Surface and Volume Properties
Accessible surface: 619.953	Positive charged surface: 428.253	Negative charged surface: 191.701	Volume: 350
Hydrophobic surface: 502.325	Hydrophilic surface: 117.628

Pharmacophoric Properties
Hydrogen bond donors: 0	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.