MMsINC Database Search


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MMsINC code: MMs00261408

Type: Neutral
Formula: C₂₈H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C28H21N3O/c1-19-12-15-23(16-13-19)29-28(32)22-14-17-24-25(18-22)31-27(21-10-6-3-7-11-21)26(30-24)20-8-4-2-5-9-20/h2-18H,1H3,(H,29,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.073 kcal/mol

Physical Properties
Molecular Weight: 415.496 g/mol	logS: -7.91835	SlogP: 6.52452	Reactive groups: 0

Topological Properties
Globularity: 0.0165956	Sterimol/B1: 3.22282	Sterimol/B2: 3.31818	Sterimol/B3: 5.18579
Sterimol/B4: 6.16397	Sterimol/L: 21.374

Surface and Volume Properties
Accessible surface: 702.846	Positive charged surface: 399.571	Negative charged surface: 298.781	Volume: 411.25
Hydrophobic surface: 629.075	Hydrophilic surface: 73.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.