MMsINC Database Search


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MMsINC code: MMs00975741

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

O(CC)c1ccc(cc1)-c1nn(c2c1cnc1c2cc(cc1)CC)-c1ccc(cc1)C

InChI:

InChI=1/C27H25N3O/c1-4-19-8-15-25-23(16-19)27-24(17-28-25)26(20-9-13-22(14-10-20)31-5-2)29-30(27)21-11-6-18(3)7-12-21/h6-17H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.059 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -8.20984	SlogP: 6.51019	Reactive groups: 0

Topological Properties
Globularity: 0.0282227	Sterimol/B1: 2.2084	Sterimol/B2: 4.06463	Sterimol/B3: 4.35994
Sterimol/B4: 8.26258	Sterimol/L: 19.7527

Surface and Volume Properties
Accessible surface: 711.165	Positive charged surface: 437.618	Negative charged surface: 263.087	Volume: 413.25
Hydrophobic surface: 619.91	Hydrophilic surface: 91.255

Pharmacophoric Properties
Hydrogen bond donors: 0	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.