MMsINC Database Search


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MMsINC code: MMs03650330

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC(Cc1ccccc1)CN1CCCc2c1cccc2

InChI:

InChI=1/C18H21NO/c20-17(13-15-7-2-1-3-8-15)14-19-12-6-10-16-9-4-5-11-18(16)19/h1-5,7-9,11,17,20H,6,10,12-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.606 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.32476	SlogP: 3.04274	Reactive groups: 0

Topological Properties
Globularity: 0.0569815	Sterimol/B1: 3.0704	Sterimol/B2: 3.61242	Sterimol/B3: 4.44667
Sterimol/B4: 5.32069	Sterimol/L: 16.0562

Surface and Volume Properties
Accessible surface: 523.898	Positive charged surface: 333.036	Negative charged surface: 190.862	Volume: 282.5
Hydrophobic surface: 483.209	Hydrophilic surface: 40.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.