MMsINC Database Search


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MMsINC code: MMs00466253

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

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

InChI:

InChI=1/C21H27N3O3/c1-13(2)7-9-23-12-18(25)24-10-8-15-16-11-14(27-4)5-6-17(16)22-19(15)21(24,3)20(23)26/h5-6,11,13,22H,7-10,12H2,1-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.15 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -4.20414	SlogP: 2.97617	Reactive groups: 0

Topological Properties
Globularity: 0.0726466	Sterimol/B1: 2.26387	Sterimol/B2: 3.31801	Sterimol/B3: 5.80397
Sterimol/B4: 6.88131	Sterimol/L: 18.7678

Surface and Volume Properties
Accessible surface: 626.897	Positive charged surface: 454.494	Negative charged surface: 166.756	Volume: 362.75
Hydrophobic surface: 491.26	Hydrophilic surface: 135.637

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.