MMsINC Database Search


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MMsINC code: MMs00909466

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CC(=O)NC1CCCC1

InChI:

InChI=1/C22H23N3O2/c1-15-10-12-16(13-11-15)21-18-8-4-5-9-19(18)22(27)25(24-21)14-20(26)23-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.301 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.45577	SlogP: 3.26202	Reactive groups: 0

Topological Properties
Globularity: 0.0408397	Sterimol/B1: 2.41679	Sterimol/B2: 3.32333	Sterimol/B3: 3.71654
Sterimol/B4: 10.8437	Sterimol/L: 16.9092

Surface and Volume Properties
Accessible surface: 651.477	Positive charged surface: 414.951	Negative charged surface: 236.525	Volume: 358
Hydrophobic surface: 569.795	Hydrophilic surface: 81.682

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.