MMsINC Database Search


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MMsINC code: MMs03180063

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1cc(nc2c1cccc2)-c1ccncc1)CC

InChI:

InChI=1/C23H23N3O3/c1-2-29-23(28)17-9-13-26(14-10-17)22(27)19-15-21(16-7-11-24-12-8-16)25-20-6-4-3-5-18(19)20/h3-8,11-12,15,17H,2,9-10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1203 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.19484	SlogP: 3.7121	Reactive groups: 0

Topological Properties
Globularity: 0.161377	Sterimol/B1: 2.22213	Sterimol/B2: 4.57418	Sterimol/B3: 7.09984
Sterimol/B4: 8.55384	Sterimol/L: 16.7062

Surface and Volume Properties
Accessible surface: 668.755	Positive charged surface: 455.537	Negative charged surface: 204.171	Volume: 375.625
Hydrophobic surface: 552.382	Hydrophilic surface: 116.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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.