MMsINC Database Search


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MMsINC code: MMs01850421

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1nc2c(n1CCCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9866 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -5.06003	SlogP: 5.0071	Reactive groups: 0

Topological Properties
Globularity: 0.149962	Sterimol/B1: 2.31466	Sterimol/B2: 4.23196	Sterimol/B3: 5.67713
Sterimol/B4: 9.64893	Sterimol/L: 17.951

Surface and Volume Properties
Accessible surface: 694.918	Positive charged surface: 541.506	Negative charged surface: 153.412	Volume: 376.375
Hydrophobic surface: 612.523	Hydrophilic surface: 82.395

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.