MMsINC Database Search


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MMsINC code: MMs00942186

Type: Neutral
Formula: C₂₁H₃₁N₃O₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)N(C1CCCC1)C1CCN(CC1)C(=O)C

InChI:

InChI=1/C21H31N3O4/c1-15(25)23-12-10-17(11-13-23)24(16-6-4-5-7-16)21(26)22-19-9-8-18(27-2)14-20(19)28-3/h8-9,14,16-17H,4-7,10-13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1137 kcal/mol

Physical Properties
Molecular Weight: 389.496 g/mol	logS: -3.0052	SlogP: 3.4912	Reactive groups: 0

Topological Properties
Globularity: 0.100215	Sterimol/B1: 2.29596	Sterimol/B2: 2.30927	Sterimol/B3: 4.99654
Sterimol/B4: 10.5595	Sterimol/L: 14.9335

Surface and Volume Properties
Accessible surface: 669.469	Positive charged surface: 512.827	Negative charged surface: 156.642	Volume: 384.5
Hydrophobic surface: 596.513	Hydrophilic surface: 72.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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.