MMsINC Database Search


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MMsINC code: MMs00969099

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C1N(C(c2c1[nH]nc2C)c1ccc(cc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O/c1-4-15-7-9-16(10-8-15)20-18-14(3)22-23-19(18)21(25)24(20)17-11-5-13(2)6-12-17/h5-12,20H,4H2,1-3H3,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9002 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -5.50459	SlogP: 4.43421	Reactive groups: 0

Topological Properties
Globularity: 0.15198	Sterimol/B1: 2.53426	Sterimol/B2: 3.31145	Sterimol/B3: 4.26121
Sterimol/B4: 10.8023	Sterimol/L: 14.5452

Surface and Volume Properties
Accessible surface: 583.822	Positive charged surface: 360.468	Negative charged surface: 223.354	Volume: 332.5
Hydrophobic surface: 461.367	Hydrophilic surface: 122.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.