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MMsINC code: MMs01569291

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)C)c1cc(nc2c1cccc2)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C27H25N3O/c1-29-15-17-30(18-16-29)27(31)24-19-26(28-25-10-6-5-9-23(24)25)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.929 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -6.88185	SlogP: 4.9564	Reactive groups: 0

Topological Properties
Globularity: 0.0516088	Sterimol/B1: 2.12608	Sterimol/B2: 2.20916	Sterimol/B3: 5.78069
Sterimol/B4: 11.212	Sterimol/L: 18.2111

Surface and Volume Properties
Accessible surface: 697.232	Positive charged surface: 429.826	Negative charged surface: 246.038	Volume: 409.125
Hydrophobic surface: 648.843	Hydrophilic surface: 48.389

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01569292
ENAMINE-ZINC04949055