MMsINC Database Search


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MMsINC code: MMs00465359

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCCC)C1=O)C

InChI:

InChI=1/C21H27N3O3/c1-4-5-6-10-23-13-18(25)24-11-9-15-16-12-14(27-3)7-8-17(16)22-19(15)21(24,2)20(23)26/h7-8,12,22H,4-6,9-11,13H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.304 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -4.20414	SlogP: 3.12027	Reactive groups: 0

Topological Properties
Globularity: 0.0558444	Sterimol/B1: 2.5122	Sterimol/B2: 3.63154	Sterimol/B3: 4.24093
Sterimol/B4: 7.95214	Sterimol/L: 20.0489

Surface and Volume Properties
Accessible surface: 636.995	Positive charged surface: 470.312	Negative charged surface: 161.521	Volume: 362
Hydrophobic surface: 518.149	Hydrophilic surface: 118.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.